%mem=3200mb
%nproc=4
#p B3LYP/genecp scf=(xqc,maxcyc=1000,conver=8)
5D 7F scf=nosym

Bitartekari zentralaren dobletea base handiagoa erabiliz:

0 1
F 0.80178 -0.109302 0.013104
Ir -1.222753 0.023839 0.015611
C -3.053498 0.143938 0.018073
P -0.829122 2.309779 0.016133
P -1.132194 -2.293758 0.014538
O -4.2181 0.220162 0.019639
H -1.876527 3.254775 0.021346
H -0.055777 2.79606 1.091239
H -0.064554 2.798599 -1.06413
H -2.294807 -3.092765 0.020019
H -0.439265 -2.87823 -1.066538
H -0.428787 -2.878133 1.088827

-H -C -N -O -P -B -S -Al -Cl -F -He -Si 0
6-31+g*
****
-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd
*******************

-Pd -Os -Au -W -Fe -K -Ti -Cu -Co -Pt -Ag -Cr -V -Sc -Mn -Hf -Ir -I -Br -Ta -Zn -Zr -Mo -Re -Ru -Rh -Ru -Ni -Nb -Xe -Sn -In -Y -Ga -Hg 0
sdd


